Materials Data on Cd3Au8 by Materials Project

Abstract

Au8Cd3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Au8Cd3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with eighteen AuCd3Au3 cuboctahedra, edges with eighteen AuCd3Au3 cuboctahedra, and faces with thirteen AuAu12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.02 Å) Au–Au bond lengths. In the second Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.93–3.02 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted q6 geometry to nine Au+0.75- atoms. All Au–Au bond lengths are 3.02 Å. In the fourth Au+0.75- site, Au+0.75- is bonded in a 9-coordinate geometry to three equivalent Cd2+ atoms. All Au–Cd bond lengths are 2.96 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing AuCd6 cuboctahedra. There are three shorter (2.94 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the sixth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form distorted AuCd6 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with six equivalent AuCd6 cuboctahedra, and faces with two AuCd3Au3 cuboctahedra. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to three equivalent Au+0.75- and three equivalent Cd2+ atoms to form distorted AuCd3Au3 cuboctahedra that share corners with eighteen AuCd6 cuboctahedra, edges with twelve AuCd3Au3 cuboctahedra, and faces with two AuCd6 cuboctahedra. All Au–Cd bond lengths are 2.95 Å. In the eighth Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with eighteen AuAu12 cuboctahedra, and faces with nineteen AuAu12 cuboctahedra. All Au–Au bond lengths are 3.02 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms.